chempirical

2-Propyl-1H-imidazole-4,5-dicarboxylic acid

C8H10N2O4CAS 58954-23-7198.18 g/mol

Open in Covalent MOL file
NOHOOOHNH
Carboxylic acid

Properties

Molecular formula
C8H10N2O4
Molar mass
198.18 g/mol
Exact mass
198.0641 Da
Melting point
262–264 °C
logP
0.76Crippen estimate
Polar surface area
103.3 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
4

Identifiers

CAS number
58954-23-7
SMILES
CCCc1nc(C(=O)O)c(C(=O)O)[nH]1
InChIKey
BGPZYJSOTDBJMV-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O4/c1-2-3-4-9-5(7(11)12)6(10-4)8(13)14/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-
  • Imidazole-4,5-dicarboxylic acid, 2-propyl-
  • IEM 1795
  • 2-Propyl-4,5-imidazoledicarboxylic acid

Work with 2-Propyl-1H-imidazole-4,5-dicarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Propyl-1H-imidazole-4,5-dicarboxylic acid dimethyl ester124750-59-052 % similar Diethyl 2-propylimidazole-4,5-dicarboxylate144689-94-151 % similar 7-Methyl-2-propyl-1H-benzimidazole-5-carboxylic acid152628-03-049 % similar Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylate144689-93-041 % similar 4-Propylbenzoic acid2438-05-340 % similar Imidazole-4,5-dicarboxylic acid570-22-938 % similar 4-Pentylbenzoic acid26311-45-537 % similar 4-Hexylbenzoic acid21643-38-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Mimosine500-44-7 2,5-Dimethoxy-4-nitrobenzenamine6313-37-7 4-[(2-Hydroxyethyl)amino]-3-nitrophenol65235-31-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook